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TmTi2Fe2Pt7

Alexandria ALEX

Alex-ID: agm030674474 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TmTi2Fe2Pt7
Alex-ID
agm030674474
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.55
ų
Cell a
12.1432
Å
Cell b
12.1432
Å
Cell c
12.1432
Å
α angle
161.22
°
β angle
161.22
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTi2Fe2Pt7
Tm
1.00 · 8.3%
Ti
2.00 · 16.7%
Fe
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8147
eV/atom
Corrected total energy
-89.5797
eV
Raw total energy
-89.5797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.2275
Total magnetisation
5.1571
μB

Additional Information

Prototype ID

AB2C2D7_204_spg65

Decomposition

TmTi2Fe2Pt7

Computed at

2025-01-03 19:49:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030674474).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm030674474
data_agm030674474
_cell_length_a     12.14321
_cell_length_b     12.14321
_cell_length_c     12.14321
_cell_angle_alpha  161.21802
_cell_angle_beta   161.21802
_cell_angle_gamma  26.68345
_cell_volume       185.55103
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.16977 0.16977 0.00000 1.00000
  Ti2 Ti 0.83023 0.83023 0.00000 1.00000
  Fe1 Fe 0.33016 0.33016 0.00000 1.00000
  Fe2 Fe 0.66984 0.66984 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
  Pt3 Pt 0.75000 0.25000 0.50000 1.00000
  Pt4 Pt 0.59246 0.09246 0.50000 1.00000
  Pt5 Pt 0.09246 0.59246 0.50000 1.00000
  Pt6 Pt 0.90754 0.40754 0.50000 1.00000
  Pt7 Pt 0.40754 0.90754 0.50000 1.00000
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